5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine

C22H29ClFN5O — CID 162732569

IUPAC5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(NC[C@H]3CCCO3)n2)c(F)cc1C1CCN(C)CC1
InChIInChI=1S/C22H29ClFN5O/c1-14-10-20(19(24)11-17(14)15-5-7-29(2)8-6-15)27-22-26-13-18(23)21(28-22)25-12-16-4-3-9-30-16/h10-11,13,15-16H,3-9,12H2,1-2H3,(H2,25,26,27,28)/t16-/m1/s1
InChIKeyBBTISSFWOJOBOT-MRXNPFEDSA-N
MW433.96 g/mol
LogP4.72
Rot. Bonds6

About 5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine

5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 162732569) has the molecular formula C22H29ClFN5O and a molecular weight of 433.96 g/mol. Its IUPAC name is 5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
PubChem CID162732569
Molecular FormulaC22H29ClFN5O
Molecular Weight433.96 g/mol
Exact Mass433.20
IUPAC Name5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(NC[C@H]3CCCO3)n2)c(F)cc1C1CCN(C)CC1
InChIInChI=1S/C22H29ClFN5O/c1-14-10-20(19(24)11-17(14)15-5-7-29(2)8-6-15)27-22-26-13-18(23)21(28-22)25-12-16-4-3-9-30-16/h10-11,13,15-16H,3-9,12H2,1-2H3,(H2,25,26,27,28)/t16-/m1/s1
InChIKeyBBTISSFWOJOBOT-MRXNPFEDSA-N
XLogP4.72
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol
CID 162732612
5-chloro-2-N-(2-fluoro-5-methyl-4-piperidin-4-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 143921492
N-[2-chloro-5-[[2-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
CID 150606854
2-[4-[[5-chloro-4-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 135260517
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol
CID 44621649
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58254950
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid
CID 155671589
5-chloro-2-N-[2-cyclobutyloxy-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 162732589
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549905
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2-methylpyrrolidin-2-yl)methanone
CID 77483996
5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 25159617

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine (CID 162732569) is 5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(NC[C@H]3CCCO3)n2)c(F)cc1C1CCN(C)CC1.
What is the InChIKey of 5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is BBTISSFWOJOBOT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29ClFN5O/c1-14-10-20(19(24)11-17(14)15-5-7-29(2)8-6-15)27-22-26-13-18(23)21(28-22)25-12-16-4-3-9-30-16/h10-11,13,15-16H,3-9,12H2,1-2H3,(H2,25,26,27,28)/t16-/m1/s1.
What are the key properties of 5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 433.96 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162732569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).